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v0.6.0 - modernization release #22
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Solution.volume property getter/setter
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This PR tracks activity related to the next release,
v0.6.0
Summary of major changes
Solution.get_XXX
methods with properties (see Modernize Solution interface #23)Solution
serializable viaas_dict/from_dict
Solute
class with a@dataclass
defining a schema / document modelSolute
objects.Solution
can now be connected to this database (by default) or to any othermaggma
Store
containing properly formatted data.database.py
,parameter.py
, and all the.tsv
data files have been removed and replaced withpyeql_db.json
.Solution
to various activity and speciation models. Models can beintegrated into pyEQL by implementing an
EOS
class. The desired activity model is selected on init.Currently available models are
native
(for pyEQL's implementation of Pitzer, which decays gracefully intoDebye-Huckel and other models if parameters are not available) or
ideal
for a dummy engine that returns unitactivity coefficients. Support for additional external engines such as
phreeqpython
is planned. (See New feature: Extensible system for thermodynamic backends #24 )
pre-commit
, linting rules, and CI workflows, and packaging format.[Unreleased]
Added
Solution
: add tests to confirm that solution density changes with temperature and pressureSolution
: add tests forcharge_balance
,alkalinity
,hardness
,osmotic_pressure
,p()
, andconductivity
Solution
:pE
attribute and kwargSolution
: add support for passing solutes as adict
Solution
to various activity and speciationmodels. Models can be integrated into pyEQL by implementing an
EOS
class. The desiredactivity model is selected on init. Currently available models are
native
(for pyEQL'simplementation of Pitzer, which decays gracefully into Debye-Huckel and other models if
parameters are not available) or
ideal
for a dummy engine that returns unit activitycoefficients. Support for additional external engines such as
phreeqpython
is planned.pymatgen
,monty
, andmaggma
as dependenciespre-commit
configurationtox -e autodocs
environment to serve and update docs in real timeruff
using rulesets mostly borrowed frompymatgen
tox
Changed
Solution.charge_balance
now returns in equivalents instead of Coulombswater_properties.py
with iapws packageelements.py`` with
pymatgen.core.periodic_table`pytest
Deprecated
Solution
: new propertiespressure
,temperature
,volume
,pH
,mass
,density
,viscosity_dynamic
,viscosity_kinematic
,ionic_strength
,conductivity
,debye_length
,bjerrum_length
,alkalinity
,hardness
,dielectric_constant
,osmotic_pressure
,solvent_mass
,charge_balance
have replaced the corresponding get_XXX and set_XXX (for temperature and pressure) methods, which will be removed in a future release.get_viscosity_relative
will be removed entirely.Solute
: methodsget_formal_charge()
,get_name()
, andget_molecular_weight()
have beenreplaced by direct access to the attributes
charge
,formula
, andmw
, respectively.Removed
get_activity
andget_activity_coefficient
Fixed